Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 17 17 35 35 175 (5D, 7F) def2SVP 45 45 C1[X(C5H7BN4)] C1[X(C5H7BN4)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 126.89129999999997 0 1 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:-2.3371,-.8768,-.4015;-2.4262,.3839,-.8592;-2.8337,-1.7528,-.8245;-3.0215,.7077,-1.717;-.86,.4466,.8855;.7086,.2555,.3798;2.4316,-.9428,-.4028;2.8304,.3576,-.3443;2.9651,-1.8307,-.7271;3.7757,.8241,-.6039;1.1329,-.9623,.05;1.749,1.0695,.144;.4032,-1.6896,.1462;1.7055,2.0716,.2778;-1.6109,1.2862,-.1577;-1.4346,-.9972,.6955;-.8479,.8846,2.0382; /usr/local/CompChem/Gaussian/g16/g16 Output=27_HAT_p.log chk=27_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 1 1 11 12 12 12 1 1 14 14 1 1 14 14 1 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 0 0 1 1 3 0 0 0 1 1 2 2 1 1 2 2 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 5 5 5 5 6 6 7 7 7 8 8 11 12 2 3 16 4 15 6 15 16 17 11 12 8 9 11 10 12 13 14 1.3442 1.0921 1.4256 1.0932 1.404 1.6592 1.5353 1.5655 1.2332 1.3311 1.3419 1.3614 1.0854 1.3755 1.0856 1.3837 1.0347 1.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 1 4 6 6 6 15 15 16 5 5 11 8 8 9 7 7 10 6 6 7 6 6 8 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 15 16 3 16 16 4 15 15 15 16 17 16 17 17 11 12 12 9 11 11 10 12 12 7 13 13 8 14 14 5 5 126.1712 112.5307 121.2082 125.5331 113.2131 121.1899 108.5559 101.758 108.4521 104.0261 116.4729 116.4004 118.8302 135.7835 105.3282 130.5542 106.0187 123.427 130.9426 106.1216 122.9357 111.688 113.283 134.9387 110.8423 122.9677 126.1418 105.7867 104.354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3 3 16 16 2 3 1 4 15 15 16 16 17 17 6 16 17 6 15 17 5 5 12 12 5 5 11 11 9 9 11 11 8 8 9 9 7 7 10 10 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 2 2 2 2 16 16 15 15 6 6 6 6 6 6 15 15 15 16 16 16 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 4 15 4 15 5 5 5 5 11 12 11 12 11 12 2 2 2 1 1 1 7 13 7 13 8 14 8 14 10 12 10 12 6 13 6 13 6 14 6 14 0.7351 -176.3727 177.2983 0.1906 -1.9969 174.7595 1.7588 -175.49 -113.7446 63.0104 -4.4149 172.3401 118.8313 -64.4137 105.0044 -2.7788 -132.3022 -109.922 2.8482 132.4153 177.3039 0.2312 -0.3503 -177.423 -176.7071 0.9067 0.3455 177.9594 -0.1501 179.9052 179.9418 -0.0029 0.2236 176.4238 -179.6928 -3.4926 -0.2156 -177.7365 179.8342 2.3133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 185 A 175 A 299 185 478.3700163402 17 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00869 0.01486 0.01709 0.02008 0.02155 0.02314 0.02432 0.02674 0.03378 0.04084 0.04888 0.05060 0.06650 0.07405 0.07925 0.13674 0.15326 0.15922 0.16005 0.16022 0.16095 0.19555 0.20445 0.22051 0.22190 0.23175 0.23353 0.25508 0.26000 0.27544 0.31635 0.34485 0.34577 0.35327 0.35358 0.41943 0.43126 0.45648 0.46865 0.49858 0.54591 0.55741 0.58686 0.71975 -8.86781233e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.83519 2.08477 2.41209 2.08477 2.41222 3.02835 2.90230 2.90515 2.32652 2.52857 2.52923 2.56887 2.05047 2.60952 2.05049 2.61071 1.91942 1.91784 2.15457 1.96656 2.16164 2.15417 1.96708 2.16154 1.90325 1.88633 1.88831 1.88369 1.95017 1.95068 2.20991 2.23402 1.83921 2.28317 1.85293 2.14708 2.28360 1.85315 2.14643 1.94019 2.10210 2.23917 1.93928 2.11080 2.23155 1.80170 1.80141 0.00257 -3.10961 3.11393 0.00175 0.05197 -3.12001 -0.05445 3.11670 -2.55115 0.57875 -0.50767 2.62222 1.60750 -1.54580 2.12915 0.08400 -2.06744 -2.13907 -0.08301 2.06812 3.13413 0.05052 0.00210 -3.08151 -3.13386 -0.04752 -0.00201 3.08433 -0.00009 3.13875 -3.13869 0.00015 -0.00142 3.07647 -3.14031 -0.06242 0.00117 -3.08039 3.14028 0.05872 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00009 -0.00005 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00000 -0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00039 0.00033 0.00001 0.00002 0.00000 0.00002 0.00050 -0.00050 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00017 -0.00015 0.00002 -0.00017 0.00014 -0.00003 -0.00001 -0.00010 -0.00005 -0.00011 -0.00006 0.00002 0.00001 0.00007 0.00012 -0.00158 -0.00166 -0.00158 -0.00167 -0.00136 -0.00144 0.00014 -0.00005 -0.00010 0.00029 0.00002 0.00005 0.00000 -0.00009 0.00007 -0.00002 -0.00003 -0.00007 -0.00009 -0.00013 0.00005 0.00000 0.00002 -0.00003 -0.00002 0.00009 -0.00005 0.00006 0.00008 0.00013 0.00003 0.00009 -0.00004 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00004 -0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00003 0.00006 -0.00010 0.00001 0.00002 -0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00005 0.00002 -0.00002 0.00005 0.00008 -0.00002 -0.00007 -0.00013 0.00007 -0.00007 0.00012 -0.00011 0.00008 0.00014 0.00005 0.00005 -0.00013 -0.00006 -0.00004 0.00004 0.00015 -0.00011 -0.00001 -0.00003 -0.00008 0.00013 0.00008 0.00002 0.00003 0.00002 0.00002 0.00006 -0.00005 0.00005 -0.00006 -0.00010 -0.00005 -0.00009 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00009 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00003 -0.00000 -0.00002 -0.00004 0.00003 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00036 0.00039 -0.00009 0.00002 0.00003 0.00001 0.00055 -0.00055 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00022 -0.00020 0.00002 -0.00018 0.00016 -0.00003 -0.00001 -0.00010 -0.00010 -0.00009 -0.00009 0.00007 0.00009 0.00005 0.00005 -0.00170 -0.00159 -0.00165 -0.00155 -0.00147 -0.00136 0.00028 -0.00000 -0.00005 0.00016 -0.00004 0.00001 0.00004 0.00006 -0.00004 -0.00003 -0.00006 -0.00014 0.00004 -0.00005 0.00007 0.00003 0.00004 -0.00001 0.00003 0.00004 -0.00000 0.00000 -0.00002 0.00009 -0.00006 0.00005 2.83515 2.08477 2.41209 2.08477 2.41222 3.02831 2.90236 2.90507 2.32653 2.52858 2.52921 2.56887 2.05047 2.60955 2.05049 2.61069 1.91938 1.91787 2.15455 1.96658 2.16164 2.15417 1.96708 2.16153 1.90290 1.88672 1.88822 1.88372 1.95020 1.95069 2.21046 2.23347 1.83922 2.28318 1.85294 2.14706 2.28359 1.85315 2.14644 1.94017 2.10232 2.23897 1.93930 2.11062 2.23171 1.80167 1.80140 0.00247 -3.10971 3.11384 0.00166 0.05204 -3.11992 -0.05440 3.11675 -2.55285 0.57715 -0.50932 2.62068 1.60603 -1.54715 2.12942 0.08399 -2.06749 -2.13892 -0.08305 2.06813 3.13418 0.05058 0.00206 -3.08154 -3.13392 -0.04766 -0.00197 3.08429 -0.00002 3.13878 -3.13865 0.00014 -0.00139 3.07650 -3.14032 -0.06242 0.00115 -3.08030 3.14022 0.05876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003360 0.001198 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.314748e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 5 5 5 5 6 6 7 7 7 8 8 11 12 2 3 16 4 15 6 15 16 17 11 12 8 9 11 10 12 13 14 1.5003 1.1032 1.2764 1.1032 1.2765 1.6025 1.5358 1.5373 1.2311 1.3381 1.3384 1.3594 1.0851 1.3809 1.0851 1.3815 1.0157 1.0149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 1 4 6 6 6 15 15 16 5 5 11 8 8 9 7 7 10 6 6 7 6 6 8 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 15 16 3 16 16 4 15 15 15 16 17 16 17 17 11 12 12 9 11 11 10 12 12 7 13 13 8 14 14 5 5 123.4476 112.6753 123.8528 123.4246 112.7056 123.8468 109.0484 108.079 108.1924 107.9277 111.7367 111.766 126.6184 128.0 105.379 130.8161 106.1652 123.0184 130.8405 106.1779 122.9815 111.1649 120.4415 128.2948 111.1128 120.9401 127.8584 103.23 103.2133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3 3 16 16 2 3 1 4 15 15 16 16 17 17 6 16 17 6 15 17 5 5 12 12 5 5 11 11 9 9 11 11 8 8 9 9 7 7 10 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 2 2 2 2 16 16 15 15 6 6 6 6 6 6 15 15 15 16 16 16 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 4 15 4 15 5 5 5 5 11 12 11 12 11 12 2 2 2 1 1 1 7 13 7 13 8 14 8 14 10 12 10 12 6 13 6 13 6 14 6 0.1474 -178.1675 178.415 0.1001 2.9774 -178.7632 -3.1198 178.5736 -146.1699 33.1598 -29.0874 150.2423 92.1028 -88.5676 121.9911 4.8127 -118.4555 -122.5599 -4.7559 118.4945 179.5727 2.8948 0.1205 -176.5574 -179.5569 -2.7227 -0.1149 176.7193 -0.0053 179.8369 -179.8338 0.0084 -0.0816 176.2687 -179.9268 -3.5765 0.0671 -176.4934 179.9248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0083710024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:-2.3371,-.8768,-.4015;-2.4262,.3838,-.8592;-2.8337,-1.7528,-.8245;-3.0215,.7077,-1.717;-.86,.4466,.8855;.7086,.2555,.3798;2.4316,-.9428,-.4029;2.8304,.3576,-.3442;2.965,-1.8306,-.7271;3.7757,.8241,-.6039;1.1329,-.9623,.05;1.749,1.0695,.144;.4032,-1.6896,.1462;1.7055,2.0716,.2778;-1.6109,1.2862,-.1577;-1.4346,-.9972,.6955;-.8479,.8846,2.0382; 0.000000 1.344154 0.000000 1.092148 2.175404 0.000000 2.170240 1.093231 2.624134 0.000000 2.364228 2.345410 3.414174 3.393154 0.000000 3.342015 3.373269 4.246334 4.302934 1.659222 0.000000 4.769124 5.056338 5.343826 5.847022 3.798035 2.239869 0.000000 5.313240 5.281910 6.063523 6.021027 3.891008 2.244266 1.361443 0.000000 5.397096 5.829875 5.800058 6.577421 4.734750 3.266306 1.085361 2.225530 0.000000 6.348253 6.222764 7.097365 6.888736 4.883723 3.270736 2.229167 1.085620 2.778524 0.000000 3.500277 3.912295 4.138014 4.813581 2.579668 1.331056 1.375526 2.186126 2.171388 3.256264 0.000000 4.558790 4.348521 5.468524 5.133500 2.783030 1.341904 2.194187 1.383731 3.263222 2.174114 2.125264 0.000000 2.910250 3.649020 3.379833 4.576804 2.589507 1.982724 2.230122 3.212926 2.710314 4.272597 1.034733 3.069860 0.000000 5.049507 4.605727 6.036982 5.308904 3.097124 2.074223 3.174435 2.142479 4.221810 2.572726 3.095826 1.011881 3.982436 0.000000 2.294669 1.403963 3.342926 2.180825 1.535261 2.594479 4.622758 4.541194 5.565790 5.424710 3.553440 3.380396 3.606086 3.435851 0.000000 1.425581 2.303806 2.199666 3.353382 1.565486 2.502477 4.019532 4.594244 4.698465 5.670333 2.647611 3.835513 2.039264 4.410488 2.443928 0.000000 3.357468 3.337222 4.369684 4.342583 1.233185 2.359876 4.478084 4.414096 5.436762 5.325596 3.359661 3.219706 3.430939 3.320898 2.359175 2.385012 0.000000 C5H7BN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:2.406,.861,-.3043;2.4897,-.3763,-.8228;2.916,1.752,-.677;3.0933,-.6631,-1.688;.9002,-.5101,.8966;-.6599,-.279,.381;-2.3615,.9732,-.3631;-2.7728,-.3245,-.3741;-2.8826,1.8812,-.6497;-3.7187,-.7685,-.6686;-1.0687,.9577,.1067;-1.7045,-1.0702,.092;-.3338,1.6722,.2481;-1.6718,-2.0781,.1764;1.657,-1.3043,-.1774;1.4902,.9357,.7857;.8688,-1.0044,2.0259; 3.3990552 0.9564969 0.8486429 -14.54417 -14.52959 -14.39817 -14.39610 -10.38961 -10.37572 -10.37327 -10.31468 -10.30652 -6.80675 -1.17551 -1.03338 -0.97198 -0.89690 -0.84738 -0.77491 -0.75982 -0.74648 -0.68471 -0.60824 -0.59582 -0.58249 -0.57155 -0.56483 -0.55922 -0.54816 -0.46106 -0.43762 -0.42796 -0.41591 -0.37257 -0.34963 -0.33515 -0.29662 -0.28280 0.00581 0.06522 0.07303 0.11556 0.15255 0.15845 0.16548 0.18390 0.19663 0.21817 0.23825 0.24909 0.27181 0.27711 0.28513 0.29087 0.33392 0.36595 0.38547 0.40192 0.40947 0.42828 0.44566 0.47280 0.48134 0.50206 0.51073 0.52849 0.53688 0.56196 0.58479 0.60788 0.61214 0.62253 0.64509 0.66167 0.66656 0.68328 0.68961 0.69775 0.72026 0.74131 0.76707 0.77748 0.78303 0.79381 0.81403 0.82917 0.85399 0.87416 0.87926 0.91206 0.92357 0.98551 1.01424 1.02382 1.04105 1.05287 1.07581 1.12785 1.13597 1.14646 1.17642 1.22413 1.23920 1.25143 1.29037 1.30338 1.33178 1.33850 1.35897 1.38262 1.41307 1.46099 1.46641 1.52098 1.54403 1.57104 1.58406 1.62890 1.65086 1.66382 1.68725 1.76384 1.77481 1.77931 1.81497 1.84165 1.84841 1.86918 1.88664 1.93717 1.97720 1.99191 2.01677 2.02133 2.05024 2.05609 2.06776 2.07250 2.08595 2.09769 2.12835 2.19428 2.21318 2.26364 2.30567 2.31087 2.39116 2.41086 2.43165 2.48010 2.49018 2.52169 2.55589 2.55669 2.58831 2.67296 2.68301 2.71851 2.76546 2.77132 2.78366 2.80838 2.81312 2.83176 2.85793 2.89569 2.90753 2.97447 2.99021 3.02502 3.06480 3.10759 3.22442 3.29881 3.38768 3.47756 3.58078 3.70634 1-A. -6.5015 0.9996 -2.7172 7.1171 -47.4780 -55.2312 -61.8980 5.5705 -3.0498 -3.3695 7.3910 -0.3621 -7.0289 5.5705 -3.0498 -3.3695 -37.3674 6.8605 -10.2737 -31.4982 2.5570 -22.5654 -2.7146 -0.8214 -5.1622 -2.6730 -1199.1473 -318.0917 -200.6537 38.2448 -0.4098 32.3223 -11.5771 -18.5363 3.6087 -254.1574 -254.3047 -94.6235 -9.7935 -3.5680 -2.3306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:-2.5003,-.7398,-.4169;-2.4349,.7273,-.7241;-3.2527,-1.4192,-.8521;-3.1359,1.2371,-1.4066;-.8369,.1896,.7051;.7006,.0167,.2875;2.6953,-.9087,-.1557;2.7966,.4248,-.3998;3.4277,-1.7041,-.2472;3.6344,1.0212,-.7459;1.3974,-1.1254,.263;1.5555,.9628,-.1189;.9463,-2.0083,.4835;1.2527,1.9245,-.2355;-1.4623,1.3105,-.1383;-1.5717,-1.1191,.3723;-.8819,.4452,1.9086; 0.000000 1.500318 0.000000 1.103213 2.300567 0.000000 2.300324 1.103211 2.716073 0.000000 2.211277 2.210331 3.293839 3.292744 0.000000 3.363735 3.370489 4.357694 4.367927 1.602532 0.000000 5.204968 5.414693 6.010387 6.338178 3.797823 2.243108 0.000000 5.423454 5.250265 6.340250 6.071907 3.804995 2.243219 1.359388 0.000000 6.008340 6.364675 6.713776 7.285300 4.762252 3.268587 1.085061 2.225654 0.000000 6.390923 6.076437 7.307439 6.805873 4.773765 3.268631 2.225879 1.085074 2.778210 0.000000 3.975354 4.369626 4.790973 5.377737 2.629936 1.338060 1.380897 2.190902 2.171905 3.260331 0.000000 4.408829 4.042946 5.415797 4.872677 2.645834 1.338408 2.191592 1.381529 3.260951 2.172116 2.128763 0.000000 3.781418 4.513803 4.445496 5.547031 2.838915 2.049211 2.162627 3.181790 2.604583 4.232635 1.015715 3.092230 0.000000 4.606151 3.907782 5.644409 4.593938 2.874159 2.053791 3.180272 2.158601 4.230457 2.597822 3.093712 1.014879 4.009682 0.000000 2.314920 1.276490 3.341635 2.101239 1.535833 2.556054 4.712801 4.357820 5.745513 5.140867 3.777865 3.037804 4.147542 2.785238 0.000000 1.276423 2.314463 2.101239 3.341160 1.537342 2.541770 4.304693 4.696968 5.071441 5.738844 2.971099 3.788847 2.672651 4.196445 2.485111 0.000000 3.071021 3.069587 4.088740 4.086299 1.231141 2.305592 4.346363 4.342857 5.276292 5.270193 3.220240 3.212455 3.375318 3.367760 2.296736 2.298435 0.000000 C5H7BN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:2.5395,.7655,-.4473;2.5554,-.7344,-.4796;3.2689,1.3931,-.9869;3.2993,-1.3222,-1.0437;.8941,-.0305,.7972;-.6381,-.0201,.3277;-2.6633,.6995,-.3141;-2.6916,-.6596,-.3097;-3.4315,1.4241,-.5638;-3.4889,-1.3535,-.5546;-1.3897,1.0589,.0804;-1.4335,-1.0694,.0877;-.9892,1.9902,.1422;-1.0803,-2.0184,.156;1.5972,-1.2518,.1865;1.5719,1.2326,.2418;.9188,-.0583,2.0278; 3.6251621 0.9347722 0.7999788 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 17 MxSgA2= 17. 1 -2.55789531e+00 3.93283420e-01 -1.06904731e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 1 1 5 6 6 6 1 1 7 7 1 1 7 7 1 0.083086088 -0.086350391 0.121571225 0.056475537 0.148196256 0.025914541 -0.001381876 -0.002650374 0.001813949 -0.001939264 0.003035419 0.000405192 -0.013860534 -0.014603351 -0.020658290 -0.014364412 0.002949562 0.000264119 0.000312278 -0.000618397 -0.000525847 -0.002166658 -0.000508929 0.000810088 -0.000235198 -0.000027125 0.000361446 -0.000351254 0.000070464 0.000285253 -0.004735191 -0.005197890 0.000574357 -0.001023874 0.002160383 0.001049369 0.007079569 -0.002292473 -0.000308606 -0.000179866 0.000657573 0.000055842 -0.047009132 -0.040773833 -0.054029493 -0.055455600 -0.002745644 -0.074391730 -0.004250611 -0.001301251 -0.003191417 0.148196256 0.037467061 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -438.144230268160 -438.144234170547 -0.000003902387 -438.144234396111 -0.000000225564 -438.144234426431 -0.000000030319 -438.144234431935 -0.000000005504 -438.144234432253 -0.000000000318 -438.144234432307 -0.000000000054 -438.144234432315 -0.000000000008 -438.144234432 8 4.337333276894e+02 -1.975069850298e+03 6.245583712778e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572790880 LenY= 1572756214 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2533.700S 2024-09-28T03:08:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H H B C C C H H N N H H N N H 0.030941 0.024056 0.026444 0.023954 -0.065663 0.188180 0.052305 0.036655 0.070213 0.070683 -0.121476 -0.126758 0.181839 0.186775 -0.194487 -0.310914 -0.072747 -0.00000 -14.53997 -14.53900 -14.38091 -14.38036 -10.38511 -10.37560 -10.37495 -10.29937 -10.29883 -6.79535 -1.17602 -1.03519 -0.99513 -0.89735 -0.89661 -0.78226 -0.75105 -0.71642 -0.67828 -0.61604 -0.58925 -0.58483 -0.57450 -0.56844 -0.56272 -0.53679 -0.46905 -0.44392 -0.43971 -0.41488 -0.37038 -0.33778 -0.33068 -0.30407 -0.29873 0.05377 0.06763 0.06917 0.11830 0.15329 0.16370 0.16721 0.18148 0.20649 0.22405 0.23977 0.25115 0.26393 0.27640 0.29388 0.31734 0.34142 0.38094 0.38829 0.39881 0.40002 0.43530 0.44892 0.45666 0.49602 0.50797 0.52114 0.52564 0.54468 0.55487 0.59853 0.61082 0.62307 0.64369 0.66125 0.68429 0.69148 0.70712 0.71051 0.73929 0.74327 0.76009 0.77066 0.78472 0.79948 0.80019 0.80330 0.82048 0.83558 0.84074 0.86243 0.90028 0.92151 0.99097 1.01672 1.02771 1.06385 1.07441 1.08779 1.11412 1.12245 1.13263 1.20406 1.23425 1.24295 1.24588 1.25914 1.30048 1.34253 1.34373 1.35399 1.37360 1.37711 1.42846 1.49308 1.53177 1.54842 1.57075 1.59360 1.65122 1.67689 1.68125 1.71150 1.73125 1.75812 1.77422 1.83454 1.86442 1.86908 1.87840 1.88771 1.91400 1.93707 1.99051 2.00684 2.01649 2.04451 2.05212 2.08515 2.08777 2.09066 2.09894 2.14304 2.19509 2.21462 2.27975 2.30368 2.35202 2.37256 2.40028 2.41340 2.43235 2.49778 2.54351 2.56827 2.64000 2.65406 2.69472 2.70689 2.73830 2.77275 2.79993 2.82058 2.82866 2.85348 2.88240 2.88570 2.91694 2.93524 2.96298 3.01414 3.10684 3.12091 3.17047 3.25543 3.37625 3.40747 3.48548 3.59806 3.68764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H H B C C C H H N N H H N N H -0.011263 -0.011922 0.006221 0.006223 -0.143964 0.232121 0.044040 0.042966 0.070296 0.070248 -0.124490 -0.124753 0.188310 0.189167 -0.173495 -0.181310 -0.078396 -0.00000 -2.63996569e+00 2.18337091e-02 -9.15711039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7101 0.0555 -2.3275 7.1025 -47.3123 -54.8539 -61.3052 0.4220 -2.1436 -0.2467 7.1782 -0.3634 -6.8147 0.4220 -2.1436 -0.2467 -34.7831 0.2868 -7.1473 -33.8734 0.1652 -19.2202 -2.1583 -0.0294 -5.4424 -0.0173 -1267.9334 -331.1549 -157.2582 2.6854 4.7259 2.4896 -1.1070 -9.7777 0.2872 -269.9818 -268.3183 -85.1262 -0.5276 -5.6096 -0.1414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -438.1442344 9.008E-9 2.389E-6 5.294089,-0.4130389,-4.8810501,0.3381941,1.7531181,-0.7650273 C01 [X(C5H7B1N4)] 2.6508176 -0.3214442 -0.8235665 -0.000000789 0.000004405 -0.000000979 0.000000245 -0.000003158 -0.000002462 -0.000001351 0.000001068 0.000000294 -0.000000004 -0.000000252 -0.000002954 -0.000000791 -0.000000319 -0.000001643 -0.000003171 -0.000001666 -0.000007687 0.000000057 -0.000000547 0.000003259 0.000000694 -0.000002832 0.000002918 -0.000001077 -0.000002326 0.000003652 -0.000000153 -0.000003469 -0.000003283 -0.000001097 -0.000001685 0.000001395 0.000001739 0.000000922 0.000001628 -0.000000098 0.000001243 0.000005846 0.000001381 -0.000000588 0.000000496 0.000001746 0.000002939 -0.000001440 0.000000032 0.000002053 0.000001557 0.000002636 0.000004211 -0.000000596 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:-2.5003,-.7398,-.4169;-2.4349,.7273,-.7241;-3.2527,-1.4192,-.8521;-3.1359,1.2371,-1.4066;-.8369,.1896,.7051;.7006,.0167,.2875;2.6953,-.9087,-.1557;2.7966,.4248,-.3998;3.4277,-1.7041,-.2472;3.6344,1.0212,-.7459;1.3974,-1.1254,.263;1.5555,.9628,-.1189;.9463,-2.0083,.4835;1.2527,1.9245,-.2355;-1.4623,1.3105,-.1383;-1.5717,-1.1191,.3723;-.8819,.4452,1.9086; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 45 C1[X(C5H7BN4)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:-2.5003,-.7398,-.4169;-2.4349,.7273,-.7241;-3.2527,-1.4192,-.8521;-3.1359,1.2371,-1.4066;-.8369,.1896,.7051;.7006,.0167,.2875;2.6953,-.9087,-.1557;2.7966,.4248,-.3998;3.4277,-1.7041,-.2472;3.6344,1.0212,-.7459;1.3974,-1.1254,.263;1.5555,.9628,-.1189;.9463,-2.0083,.4835;1.2527,1.9245,-.2355;-1.4623,1.3105,-.1383;-1.5717,-1.1191,.3723;-.8819,.4452,1.9086; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 1 1 11 12 12 12 1 1 14 14 1 1 14 14 1 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 0 0 1 1 3 0 0 0 1 1 2 2 1 1 2 2 1 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "27_HAT_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 5 5 5 5 6 6 7 7 7 8 8 11 12 2 3 16 4 15 6 15 16 17 11 12 8 9 11 10 12 13 14 1.5003 1.1032 1.2764 1.1032 1.2765 1.6025 1.5358 1.5373 1.2311 1.3381 1.3384 1.3594 1.0851 1.3809 1.0851 1.3815 1.0157 1.0149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 1 4 6 6 6 15 15 16 5 5 11 8 8 9 7 7 10 6 6 7 6 6 8 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 15 16 3 16 16 4 15 15 15 16 17 16 17 17 11 12 12 9 11 11 10 12 12 7 13 13 8 14 14 5 5 123.4476 112.6753 123.8528 123.4246 112.7056 123.8468 109.0484 108.079 108.1924 107.9277 111.7367 111.766 126.6184 128.0 105.379 130.8161 106.1652 123.0184 130.8405 106.1779 122.9815 111.1649 120.4415 128.2948 111.1128 120.9401 127.8584 103.23 103.2133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3 3 16 16 2 3 1 4 15 15 16 16 17 17 6 16 17 6 15 17 5 5 12 12 5 5 11 11 9 9 11 11 8 8 9 9 7 7 10 10 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 2 2 2 2 16 16 15 15 6 6 6 6 6 6 15 15 15 16 16 16 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 4 15 4 15 5 5 5 5 11 12 11 12 11 12 2 2 2 1 1 1 7 13 7 13 8 14 8 14 10 12 10 12 6 13 6 13 6 14 6 14 0.1474 -178.1675 178.415 0.1001 2.9774 -178.7632 -3.1198 178.5736 -146.1699 33.1598 -29.0874 150.2423 92.1028 -88.5676 121.9911 4.8127 -118.4555 -122.5599 -4.7559 118.4945 179.5727 2.8948 0.1205 -176.5574 -179.5569 -2.7227 -0.1149 176.7193 -0.0053 179.8369 -179.8338 0.0084 -0.0816 176.2687 -179.9268 -3.5765 0.0671 -176.4934 179.9248 3.3643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00034 0.00805 0.00911 0.01022 0.01162 0.01290 0.01793 0.02081 0.03271 0.03622 0.04659 0.04909 0.05330 0.05685 0.06129 0.06900 0.09728 0.10504 0.11009 0.11089 0.11709 0.11934 0.12945 0.18281 0.19164 0.19346 0.21121 0.23694 0.24044 0.25918 0.28327 0.28451 0.33809 0.34449 0.36824 0.38465 0.38577 0.43212 0.46245 0.47336 0.47814 0.48952 0.60752 0.64937 0.71495 Angle between quadratic step and forces= 73.31 degrees. 1 2 0.00051552 0.00000013 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.83519 2.08477 2.41209 2.08477 2.41222 3.02835 2.90230 2.90515 2.32652 2.52857 2.52923 2.56887 2.05047 2.60952 2.05049 2.61071 1.91942 1.91784 2.15457 1.96656 2.16164 2.15417 1.96708 2.16154 1.90325 1.88633 1.88831 1.88369 1.95017 1.95068 2.20991 2.23402 1.83921 2.28317 1.85293 2.14708 2.28360 1.85315 2.14643 1.94019 2.10210 2.23917 1.93928 2.11080 2.23155 1.80170 1.80141 0.00257 -3.10961 3.11393 0.00175 0.05197 -3.12001 -0.05445 3.11670 -2.55115 0.57875 -0.50767 2.62222 1.60750 -1.54580 2.12915 0.08400 -2.06744 -2.13907 -0.08301 2.06812 3.13413 0.05052 0.00210 -3.08151 -3.13386 -0.04752 -0.00201 3.08433 -0.00009 3.13875 -3.13869 0.00015 -0.00142 3.07647 -3.14031 -0.06242 0.00117 -3.08039 3.14028 0.05872 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00011 0.00020 -0.00010 0.00002 -0.00000 0.00001 0.00023 -0.00023 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00010 -0.00008 0.00001 -0.00008 0.00007 -0.00002 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00001 -0.00082 -0.00059 -0.00075 -0.00052 -0.00068 -0.00045 0.00018 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00018 0.00002 -0.00001 -0.00016 -0.00018 -0.00011 0.00001 0.00008 0.00008 -0.00002 0.00011 0.00001 -0.00000 0.00018 0.00002 0.00020 -0.00001 -0.00008 -0.00010 -0.00017 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00011 0.00020 -0.00010 0.00002 -0.00000 0.00001 0.00023 -0.00023 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00010 -0.00008 0.00001 -0.00008 0.00007 -0.00002 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00001 -0.00082 -0.00059 -0.00075 -0.00052 -0.00068 -0.00045 0.00018 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00018 0.00002 -0.00001 -0.00016 -0.00018 -0.00011 0.00001 0.00008 0.00008 -0.00002 0.00011 0.00001 -0.00000 0.00018 0.00002 0.00020 -0.00001 -0.00008 -0.00010 -0.00017 2.83518 2.08477 2.41209 2.08477 2.41222 3.02833 2.90233 2.90511 2.32653 2.52857 2.52922 2.56887 2.05047 2.60953 2.05049 2.61070 1.91940 1.91786 2.15456 1.96656 2.16164 2.15416 1.96708 2.16154 1.90314 1.88654 1.88821 1.88371 1.95017 1.95069 2.21014 2.23379 1.83921 2.28318 1.85293 2.14707 2.28359 1.85315 2.14644 1.94018 2.10220 2.23909 1.93929 2.11073 2.23162 1.80169 1.80141 0.00254 -3.10966 3.11391 0.00172 0.05199 -3.11997 -0.05443 3.11671 -2.55196 0.57816 -0.50842 2.62170 1.60682 -1.54625 2.12933 0.08399 -2.06747 -2.13907 -0.08301 2.06812 3.13431 0.05055 0.00210 -3.08167 -3.13404 -0.04763 -0.00199 3.08441 -0.00001 3.13873 -3.13858 0.00016 -0.00143 3.07665 -3.14029 -0.06222 0.00116 -3.08048 3.14018 0.05854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001456 0.000516 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.606327e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 5 5 5 5 6 6 7 7 7 8 8 11 12 2 3 16 4 15 6 15 16 17 11 12 8 9 11 10 12 13 14 1.5003 1.1032 1.2764 1.1032 1.2765 1.6025 1.5358 1.5373 1.2311 1.3381 1.3384 1.3594 1.0851 1.3809 1.0851 1.3815 1.0157 1.0149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 1 4 6 6 6 15 15 16 5 5 11 8 8 9 7 7 10 6 6 7 6 6 8 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 15 16 3 16 16 4 15 15 15 16 17 16 17 17 11 12 12 9 11 11 10 12 12 7 13 13 8 14 14 5 5 123.4476 112.6753 123.8528 123.4246 112.7056 123.8468 109.0484 108.079 108.1924 107.9277 111.7367 111.766 126.6184 128.0 105.379 130.8161 106.1652 123.0184 130.8405 106.1779 122.9815 111.1649 120.4415 128.2948 111.1128 120.9401 127.8584 103.23 103.2133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3 3 16 16 2 3 1 4 15 15 16 16 17 17 6 16 17 6 15 17 5 5 12 12 5 5 11 11 9 9 11 11 8 8 9 9 7 7 10 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 2 2 2 2 16 16 15 15 6 6 6 6 6 6 15 15 15 16 16 16 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 4 15 4 15 5 5 5 5 11 12 11 12 11 12 2 2 2 1 1 1 7 13 7 13 8 14 8 14 10 12 10 12 6 13 6 13 6 14 6 0.1474 -178.1675 178.415 0.1001 2.9774 -178.7632 -3.1198 178.5736 -146.1699 33.1598 -29.0874 150.2423 92.1028 -88.5676 121.9911 4.8127 -118.4555 -122.5599 -4.7559 118.4945 179.5727 2.8948 0.1205 -176.5574 -179.5569 -2.7227 -0.1149 176.7193 -0.0053 179.8369 -179.8338 0.0084 -0.0816 176.2687 -179.9268 -3.5765 0.0671 -176.4934 179.9248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 35 35 478.6422862974 17 17 17 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0083693985 0.000000 1.500318 0.000000 1.103213 2.300567 0.000000 2.300324 1.103211 2.716073 0.000000 2.211277 2.210331 3.293839 3.292744 0.000000 3.363735 3.370489 4.357694 4.367927 1.602532 0.000000 5.204968 5.414693 6.010387 6.338178 3.797823 2.243108 0.000000 5.423454 5.250265 6.340250 6.071907 3.804995 2.243219 1.359388 0.000000 6.008340 6.364675 6.713776 7.285300 4.762252 3.268587 1.085061 2.225654 0.000000 6.390923 6.076437 7.307439 6.805873 4.773765 3.268631 2.225879 1.085074 2.778210 0.000000 3.975354 4.369626 4.790973 5.377737 2.629936 1.338060 1.380897 2.190902 2.171905 3.260331 0.000000 4.408829 4.042946 5.415797 4.872677 2.645834 1.338408 2.191592 1.381529 3.260951 2.172116 2.128763 0.000000 3.781418 4.513803 4.445496 5.547031 2.838915 2.049211 2.162627 3.181790 2.604583 4.232635 1.015715 3.092230 0.000000 4.606151 3.907782 5.644409 4.593938 2.874159 2.053791 3.180272 2.158601 4.230457 2.597822 3.093712 1.014879 4.009682 0.000000 2.314920 1.276490 3.341635 2.101239 1.535833 2.556054 4.712801 4.357820 5.745513 5.140867 3.777865 3.037804 4.147542 2.785238 0.000000 1.276423 2.314463 2.101239 3.341160 1.537342 2.541770 4.304693 4.696968 5.071441 5.738844 2.971099 3.788847 2.672651 4.196445 2.485111 0.000000 3.071021 3.069587 4.088740 4.086299 1.231141 2.305592 4.346363 4.342857 5.276292 5.270193 3.220240 3.212455 3.375318 3.367760 2.296736 2.298435 0.000000 C5H7BN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:2.5395,.7655,-.4473;2.5554,-.7344,-.4796;3.2689,1.3931,-.9869;3.2993,-1.3222,-1.0437;.8941,-.0305,.7972;-.6381,-.0201,.3277;-2.6633,.6995,-.3141;-2.6916,-.6596,-.3097;-3.4315,1.4241,-.5638;-3.4889,-1.3535,-.5546;-1.3897,1.0589,.0804;-1.4335,-1.0694,.0877;-.9892,1.9902,.1422;-1.0803,-2.0184,.156;1.5972,-1.2518,.1865;1.5719,1.2326,.2418;.9188,-.0583,2.0278; 3.6251621 0.9347722 0.7999788 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -438.144234432322 -438.144234432 1 4.337333279802e+02 -1.975069850378e+03 6.245583710663e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572790880 LenY= 1572756214 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5081 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=252047154. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.07D-15 1.85D-09 XBig12= 4.64D+01 2.78D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.07D-15 1.85D-09 XBig12= 7.45D+00 5.74D-01. 51 vectors produced by pass 2 Test12= 9.07D-15 1.85D-09 XBig12= 1.24D-01 8.33D-02. 51 vectors produced by pass 3 Test12= 9.07D-15 1.85D-09 XBig12= 1.82D-03 1.23D-02. 51 vectors produced by pass 4 Test12= 9.07D-15 1.85D-09 XBig12= 1.75D-05 7.07D-04. 51 vectors produced by pass 5 Test12= 9.07D-15 1.85D-09 XBig12= 1.18D-07 5.56D-05. 51 vectors produced by pass 6 Test12= 9.07D-15 1.85D-09 XBig12= 5.67D-10 2.84D-06. 19 vectors produced by pass 7 Test12= 9.07D-15 1.85D-09 XBig12= 2.27D-12 2.28D-07. 3 vectors produced by pass 8 Test12= 9.07D-15 1.85D-09 XBig12= 1.06D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.14D-15 Solved reduced A of dimension 379 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.918 0.270 79.271 -6.389 -0.419 61.516 109.277 0.489 100.962 -8.771 -0.481 75.089 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT543.300S 2024-09-28T03:09:03.000 -14.53997 -14.53900 -14.38091 -14.38036 -10.38511 -10.37560 -10.37495 -10.29937 -10.29883 -6.79535 -1.17602 -1.03519 -0.99513 -0.89735 -0.89661 -0.78226 -0.75105 -0.71642 -0.67828 -0.61604 -0.58925 -0.58483 -0.57450 -0.56844 -0.56272 -0.53679 -0.46905 -0.44392 -0.43971 -0.41488 -0.37038 -0.33778 -0.33068 -0.30407 -0.29873 0.05377 0.06763 0.06917 0.11830 0.15329 0.16370 0.16721 0.18148 0.20649 0.22405 0.23977 0.25115 0.26393 0.27640 0.29388 0.31734 0.34142 0.38094 0.38829 0.39881 0.40002 0.43530 0.44892 0.45666 0.49602 0.50797 0.52114 0.52564 0.54468 0.55487 0.59853 0.61082 0.62307 0.64369 0.66125 0.68429 0.69148 0.70712 0.71051 0.73929 0.74327 0.76009 0.77066 0.78472 0.79948 0.80019 0.80330 0.82048 0.83558 0.84074 0.86243 0.90028 0.92151 0.99097 1.01672 1.02771 1.06385 1.07441 1.08779 1.11412 1.12245 1.13263 1.20406 1.23425 1.24295 1.24588 1.25914 1.30048 1.34253 1.34373 1.35399 1.37360 1.37711 1.42846 1.49308 1.53177 1.54842 1.57075 1.59360 1.65122 1.67689 1.68125 1.71150 1.73125 1.75812 1.77422 1.83454 1.86442 1.86908 1.87840 1.88771 1.91400 1.93707 1.99051 2.00684 2.01649 2.04451 2.05212 2.08515 2.08777 2.09066 2.09894 2.14304 2.19509 2.21462 2.27975 2.30368 2.35202 2.37256 2.40028 2.41340 2.43235 2.49778 2.54351 2.56827 2.64000 2.65406 2.69472 2.70689 2.73830 2.77275 2.79993 2.82058 2.82866 2.85348 2.88240 2.88570 2.91694 2.93524 2.96298 3.01414 3.10684 3.12091 3.17047 3.25543 3.37625 3.40747 3.48548 3.59806 3.68764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H H B C C C H H N N H H N N H -0.011263 -0.011922 0.006221 0.006223 -0.143964 0.232121 0.044040 0.042966 0.070296 0.070248 -0.124490 -0.124753 0.188310 0.189167 -0.173495 -0.181310 -0.078396 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 11 12 15 16 C C B C C C N N N N -0.005041 -0.005700 -0.222360 0.232121 0.114337 0.113214 0.063820 0.064414 -0.173495 -0.181310 0.00000 -2.63996572e+00 2.18344860e-02 -9.15710988e-01 1.11917546e+02 2.69742714e-01 7.92710015e+01 -6.38885036e+00 -4.19400181e-01 6.15157376e+01 -12.7727 -9.5427 -1.3297 -0.0009 -0.0009 -0.0008 19.6343 80.4169 108.0735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8720 80.4167 108.0678 235.2436 368.4576 372.6043 562.2983 631.8526 634.5784 726.2598 732.8324 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1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 1 1 5 6 6 6 1 1 7 7 1 1 7 7 1 12.00000 12.00000 1.00783 1.00783 11.00931 12.00000 12.00000 12.00000 1.00783 1.00783 14.00307 14.00307 1.00783 1.00783 14.00307 14.00307 1.00783 134.07638 497.83737 1930.67489 2255.98639 0.99999 5.1E-4 -0.00392 -5.2E-4 1.0 -0.0019 0.00392 0.0019 0.99999 asymmetric 1 0.17398 0.04486 0.03839 3.62516 0.93477 0.79998 346793.8 25.71 115.70 155.49 338.46 530.13 536.09 809.02 909.09 913.02 1044.93 1054.38 1068.76 1092.61 1128.70 1230.66 1237.58 1271.16 1304.87 1338.35 1349.68 1352.25 1403.93 1436.65 1514.13 1548.11 1562.48 1645.08 1673.54 1846.17 1882.19 1888.14 1945.23 2084.77 2181.16 2276.24 2365.39 2388.82 2468.47 3516.86 4440.30 4466.91 4759.08 4787.40 5257.90 5273.81 0.132087 0.140085 0.141029 0.097312 -438.012148 -438.004149 -438.003205 -438.046922 87.905 30.011 92.010 0.000 0.000 0.000 0.889 2.981 40.592 0.889 2.981 29.163 86.127 24.050 22.256 1 0.593 1.986 6.858 2 0.600 1.962 3.881 3 0.606 1.943 3.303 4 0.655 1.787 1.839 5 0.741 1.537 1.086 6 0.744 1.528 1.069 7 0.918 1.113 0.519 0.173574e-44 -44.760516 -103.064896 0.988844e+16 15.995128 36.830143 0.539622e-58 -58.267910 -134.166821 1 0.115913e+02 1.064133 2.450258 2 0.256079e+01 0.408373 0.940314 3 0.189598e+01 0.277835 0.639738 4 0.835313e+00 -0.078151 -0.179949 5 0.494630e+00 -0.305719 -0.703945 6 0.487741e+00 -0.311811 -0.717971 7 0.275786e+00 -0.559428 -1.288130 0.307421e+03 2.487733 5.728218 1 0.121021e+02 1.082861 2.493380 2 0.310914e+01 0.492641 1.134347 3 0.246080e+01 0.391077 0.900488 4 0.147352e+01 0.168357 0.387656 5 0.120332e+01 0.080381 0.185084 6 0.119849e+01 0.078635 0.181064 7 0.107101e+01 0.029796 0.068607 0.100000e+01 0.000000 0.000000 0.610214e+08 7.785482 17.926735 0.527123e+06 5.721912 13.175190 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7101 0.0555 -2.3275 7.1025 -47.3123 -54.8539 -61.3052 0.4220 -2.1436 -0.2467 7.1782 -0.3634 -6.8147 0.4220 -2.1436 -0.2467 -34.7831 0.2868 -7.1473 -33.8734 0.1652 -19.2202 -2.1583 -0.0294 -5.4424 -0.0173 -1267.9334 -331.1549 -157.2582 2.6854 4.7259 2.4896 -1.1070 -9.7777 0.2872 -269.9818 -268.3183 -85.1262 -0.5276 -5.6096 -0.1414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -438.1442344 3.7E-9 2.391E-6 0.1320868 0.1400852 -438.0041492 -438.003205 -438.0469221 5.2940893,-0.4130383,-4.8810511,0.3381909,1.7531185,-0.7650262 C01 [X(C5H7B1N4)] 2.6508176 -0.321445 -0.8235664 0.263809 0.1926072 0.1097095 0.2523575 0.3676332 0.1195543 0.1192665 0.077632 0.0866742 0.226951 -0.1309935 0.161159 -0.1744853 0.2742757 -0.2108945 0.191018 -0.1718034 0.208518 -0.1006659 -0.1125293 -0.0939256 -0.1397187 -0.0571265 -0.0579638 -0.1194185 -0.05546 0.0297606 -0.0822196 0.0721136 -0.1260226 0.0852186 -0.0142372 0.0839013 -0.1609847 0.085155 -0.0307698 0.6301309 -0.0043941 0.0366427 0.0071391 0.398697 -0.0010821 0.0798807 -0.0049031 0.4032335 0.5435743 -0.0189821 -0.0944769 -0.0324802 0.3971182 -0.0344793 -0.1374935 -0.0323332 0.1767208 0.0686251 0.1894572 -0.0908488 0.0293235 0.0687142 -0.027824 -0.0472801 -0.0857406 -0.0622639 0.0239451 -0.2077793 -0.0175087 -0.0390224 0.1268053 -0.0290534 -0.022072 0.0283212 -0.0874289 0.078701 0.0129835 0.0233601 0.0176572 0.0894035 0.0073182 0.0250231 0.0102574 0.1724545 0.0759319 -0.0024389 0.0270732 -0.0057754 0.0954889 0.0182676 0.0298939 0.0152692 0.1694448 -0.3853154 -0.1396257 0.0312903 0.121113 -0.4700475 0.0182814 0.0203652 0.1112299 -0.1981434 -0.3733654 0.1234958 -0.0133509 -0.1322077 -0.4792221 0.0867225 0.0587183 -0.0098457 -0.1905494 0.3054678 0.0059219 0.0318139 0.0245068 0.3478045 -0.0313399 0.0245614 -0.0413786 0.2764784 0.2798596 0.0148667 0.0321499 0.0037529 0.3615438 -0.0059654 0.0345098 0.0039329 0.2666512 -0.656908 -0.0154341 -0.0102921 -0.0466947 -0.7075401 0.0357059 -0.0272184 0.0822769 -0.4433182 -0.665112 0.0104092 -0.0150507 0.0261012 -0.7158147 0.0850094 -0.043072 0.0413616 -0.4467085 -0.2334093 0.0103216 0.0082777 0.0032145 -0.083496 -0.056158 -0.0256976 -0.0539717 -0.3307538 111.6085544|-0.1163682|78.7554215|7.4417391|-3.143318|62.3403096 -0.000000787 0.000004388 -0.000000987 0.000000230 -0.000003174 -0.000002457 -0.000001351 0.000001076 0.000000303 -0.000000004 -0.000000248 -0.000002972 -0.000000796 -0.000000294 -0.000001636 -0.000003178 -0.000001649 -0.000007690 0.000000063 -0.000000596 0.000003263 0.000000692 -0.000002889 0.000002929 -0.000001108 -0.000002291 0.000003656 -0.000000122 -0.000003445 -0.000003296 -0.000001046 -0.000001695 0.000001374 0.000001698 0.000000940 0.000001644 -0.000000095 0.000001252 0.000005842 0.000001376 -0.000000570 0.000000497 0.000001788 0.000002942 -0.000001449 0.000000002 0.000002048 0.000001573 0.000002638 0.000004206 -0.000000594 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:-2.5003,-.7398,-.4169;-2.4349,.7273,-.7241;-3.2527,-1.4192,-.8521;-3.1359,1.2371,-1.4066;-.8369,.1896,.7051;.7006,.0167,.2875;2.6953,-.9087,-.1557;2.7966,.4248,-.3998;3.4277,-1.7041,-.2472;3.6344,1.0212,-.7459;1.3974,-1.1254,.263;1.5555,.9628,-.1189;.9463,-2.0083,.4835;1.2527,1.9245,-.2355;-1.4623,1.3105,-.1383;-1.5717,-1.1191,.3723;-.8819,.4452,1.9086; Gaussian 16 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 C1[X(C5H7BN4)] RwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:-2.5003,-.7398,-.4169;-2.4349,.7273,-.7241;-3.2527,-1.4192,-.8521;-3.1359,1.2371,-1.4066;-.8369,.1896,.7051;.7006,.0167,.2875;2.6953,-.9087,-.1557;2.7966,.4248,-.3998;3.4277,-1.7041,-.2472;3.6344,1.0212,-.7459;1.3974,-1.1254,.263;1.5555,.9628,-.1189;.9463,-2.0083,.4835;1.2527,1.9245,-.2355;-1.4623,1.3105,-.1383;-1.5717,-1.1191,.3723;-.8819,.4452,1.9086; chk=27_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 1 1 11 12 12 12 1 1 14 14 1 1 14 14 1 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 0 0 1 1 3 0 0 0 1 1 2 2 1 1 2 2 1 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "27_HAT_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 465 A 408 A 408 629 465 35 35 478.6422862974 17 17 17 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0083693985 0.000000 1.500318 0.000000 1.103213 2.300567 0.000000 2.300324 1.103211 2.716073 0.000000 2.211277 2.210331 3.293839 3.292744 0.000000 3.363735 3.370489 4.357694 4.367927 1.602532 0.000000 5.204968 5.414693 6.010387 6.338178 3.797823 2.243108 0.000000 5.423454 5.250265 6.340250 6.071907 3.804995 2.243219 1.359388 0.000000 6.008340 6.364675 6.713776 7.285300 4.762252 3.268587 1.085061 2.225654 0.000000 6.390923 6.076437 7.307439 6.805873 4.773765 3.268631 2.225879 1.085074 2.778210 0.000000 3.975354 4.369626 4.790973 5.377737 2.629936 1.338060 1.380897 2.190902 2.171905 3.260331 0.000000 4.408829 4.042946 5.415797 4.872677 2.645834 1.338408 2.191592 1.381529 3.260951 2.172116 2.128763 0.000000 3.781418 4.513803 4.445496 5.547031 2.838915 2.049211 2.162627 3.181790 2.604583 4.232635 1.015715 3.092230 0.000000 4.606151 3.907782 5.644409 4.593938 2.874159 2.053791 3.180272 2.158601 4.230457 2.597822 3.093712 1.014879 4.009682 0.000000 2.314920 1.276490 3.341635 2.101239 1.535833 2.556054 4.712801 4.357820 5.745513 5.140867 3.777865 3.037804 4.147542 2.785238 0.000000 1.276423 2.314463 2.101239 3.341160 1.537342 2.541770 4.304693 4.696968 5.071441 5.738844 2.971099 3.788847 2.672651 4.196445 2.485111 0.000000 3.071021 3.069587 4.088740 4.086299 1.231141 2.305592 4.346363 4.342857 5.276292 5.270193 3.220240 3.212455 3.375318 3.367760 2.296736 2.298435 0.000000 C5H7BN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,9.2,10.2/rA:17nC3C3HHB4C3C3C3HHNNHHN2N2H/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;s5;/rC:2.5395,.7655,-.4473;2.5554,-.7344,-.4796;3.2689,1.3931,-.9869;3.2993,-1.3222,-1.0437;.8941,-.0305,.7972;-.6381,-.0201,.3277;-2.6633,.6995,-.3141;-2.6916,-.6596,-.3097;-3.4315,1.4241,-.5638;-3.4889,-1.3535,-.5546;-1.3897,1.0589,.0804;-1.4335,-1.0694,.0877;-.9892,1.9902,.1422;-1.0803,-2.0184,.156;1.5972,-1.2518,.1865;1.5719,1.2326,.2418;.9188,-.0583,2.0278; 3.6251621 0.9347722 0.7999788 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 462 462 462 462 462 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -438.391329477693 -438.447564713958 -0.056235236265 -438.621793531731 -0.174228817773 -438.622340536558 -0.000547004827 -438.622372541341 -0.000032004783 -438.622377257182 -0.000004715841 -438.622377659935 -0.000000402753 -438.622377738836 -0.000000078901 -438.622377751090 -0.000000012254 -438.622377752013 -0.000000000923 -438.622377752123 -0.000000000111 -438.622377752129 -0.000000000005 -438.622377752 12 4.363667111618e+02 -1.978551110055e+03 6.249281042421e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572421536 LenY= 1572204846 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT924.800S 2024-09-28T03:10:23.000 -14.52753 -14.52664 -14.37707 -14.37669 -10.37440 -10.36251 -10.36175 -10.29241 -10.29185 -6.78896 -1.18119 -1.04353 -1.00726 -0.91117 -0.90261 -0.78428 -0.75274 -0.72503 -0.68223 -0.61322 -0.59781 -0.58407 -0.57859 -0.56873 -0.56032 -0.54102 -0.47290 -0.44810 -0.43833 -0.41949 -0.37181 -0.34137 -0.33562 -0.31062 -0.30622 0.04544 0.06120 0.06275 0.09779 0.12118 0.13018 0.14521 0.15920 0.16141 0.16329 0.17721 0.19058 0.19885 0.20802 0.21584 0.22782 0.23601 0.26027 0.27425 0.28465 0.29768 0.30632 0.30770 0.32261 0.33654 0.34832 0.35859 0.36750 0.38201 0.38528 0.38656 0.40585 0.42356 0.43471 0.43590 0.45311 0.46152 0.46632 0.47199 0.47667 0.47795 0.48347 0.49286 0.50913 0.51907 0.53078 0.53962 0.54791 0.55255 0.58329 0.58483 0.59121 0.60180 0.60500 0.61825 0.64398 0.64731 0.65057 0.66356 0.67391 0.68390 0.70340 0.71250 0.71712 0.73216 0.74746 0.75011 0.75216 0.77784 0.78581 0.79752 0.82472 0.83028 0.85192 0.86803 0.88644 0.91400 0.91965 0.94391 0.96059 0.97292 0.98494 1.00761 1.00800 1.02448 1.03273 1.04557 1.05660 1.07451 1.08068 1.08196 1.10056 1.13538 1.14207 1.15642 1.17835 1.19250 1.21875 1.22752 1.24212 1.24936 1.26626 1.29428 1.29487 1.30840 1.33186 1.34854 1.35807 1.36560 1.37998 1.38533 1.41442 1.42634 1.44556 1.44823 1.46531 1.48867 1.52166 1.52789 1.53038 1.55754 1.56045 1.56815 1.57425 1.58725 1.59514 1.59989 1.60340 1.64553 1.65565 1.66956 1.67642 1.72548 1.73195 1.73808 1.77435 1.77904 1.78264 1.80560 1.80998 1.81856 1.84109 1.86523 1.87135 1.88393 1.90141 1.92527 1.93548 1.94216 2.02141 2.03217 2.03764 2.06169 2.07142 2.08107 2.13570 2.18023 2.19942 2.20010 2.25109 2.26474 2.27875 2.28897 2.29611 2.31432 2.34213 2.35131 2.37362 2.38791 2.41293 2.41978 2.44502 2.48346 2.48712 2.53133 2.56011 2.58405 2.60910 2.62963 2.64521 2.64583 2.68901 2.70158 2.72725 2.74251 2.75027 2.76605 2.79714 2.80234 2.84093 2.86557 2.87637 2.87785 2.94075 2.97338 2.98341 2.99749 3.00252 3.01129 3.02626 3.03951 3.05869 3.08442 3.08826 3.10806 3.11232 3.14876 3.14994 3.17159 3.18715 3.19117 3.19266 3.19933 3.21820 3.22835 3.23037 3.24648 3.27634 3.27668 3.29385 3.30886 3.32015 3.33001 3.35177 3.37716 3.40572 3.41870 3.42259 3.43110 3.45348 3.45964 3.47541 3.49585 3.51375 3.53155 3.54800 3.55498 3.58742 3.61383 3.61899 3.63109 3.63619 3.64657 3.68193 3.70450 3.72281 3.74186 3.74792 3.75754 3.77335 3.80891 3.82037 3.82200 3.83959 3.84278 3.85540 3.85750 3.87343 3.88113 3.92165 3.95089 3.96316 3.97404 3.98550 3.99845 4.00514 4.02966 4.03761 4.05879 4.08873 4.12780 4.12937 4.17993 4.19070 4.22796 4.23106 4.24992 4.26510 4.27500 4.28814 4.31503 4.34447 4.34939 4.36255 4.39773 4.40217 4.44262 4.44592 4.47484 4.48536 4.51598 4.52793 4.55400 4.57609 4.63825 4.64641 4.66933 4.69964 4.71151 4.75129 4.75744 4.76583 4.77766 4.80002 4.82240 4.84594 4.85558 4.86056 4.87380 4.88072 4.90058 4.92790 4.97599 5.00077 5.03132 5.03394 5.04186 5.08266 5.08622 5.10118 5.13060 5.15636 5.16914 5.18300 5.23864 5.25441 5.25880 5.31016 5.32542 5.32898 5.34685 5.35733 5.36262 5.40543 5.41804 5.45027 5.47042 5.50284 5.52621 5.53235 5.54999 5.56087 5.56459 5.61917 5.68454 5.70391 5.73757 5.75986 5.77581 5.78759 5.79730 5.82849 5.85555 5.88966 5.94802 6.01879 6.22453 6.32569 6.50462 6.51381 6.72749 6.87317 6.98738 16.02774 22.96977 23.32431 23.44348 23.52642 23.62385 32.33106 32.52426 32.96500 33.01227 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H H B C C C H H N N H H N N H -0.042069 -0.043778 0.099561 0.099584 0.115138 0.177786 -0.066724 -0.067149 0.161396 0.161464 -0.095910 -0.097350 0.182021 0.181923 -0.358418 -0.368915 -0.038558 -0.00000 -6.4937 0.0612 -2.3561 6.9082 -46.8493 -55.7227 -61.7309 0.4354 -2.4471 -0.2656 7.9184 -0.9551 -6.9633 0.4354 -2.4471 -0.2656 -32.5613 0.3689 -7.4281 -35.2872 0.2093 -20.9919 -1.9574 -0.0301 -5.8977 -0.0354 -1265.2968 -345.6305 -162.8478 2.8834 1.2371 2.6789 -1.3213 -11.0172 0.2470 -271.5830 -270.5957 -88.0488 -0.5469 -6.9056 -0.1842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-28T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-438.6223778 RMSD=6.987e-09 Dipole=2.5658868,-0.3215078,-0.8365552 Quadrupole=5.8343623,-0.8392862,-4.9950761,0.3394212,1.9946991,-0.7030945 PG=C01 [X(C5H7B1N4)] 0 -2.5003417969 -0.7397620974 -0.4169056481 0 -2.4349196044 0.7273082364 -0.7241172941 0 -3.252717313 -1.4191854096 -0.8520995148 0 -3.1359236057 1.2371203529 -1.4065832858 0 -0.8368517058 0.1895920082 0.705078837 0 0.7006377587 0.0166695695 0.2875487796 0 2.6953252606 -0.9086714352 -0.1557360467 0 2.7965816182 0.4247818766 -0.3998356264 0 3.4276840277 -1.7040569487 -0.247220936 0 3.6343671269 1.0211968498 -0.7459430632 0 1.397411169 -1.1253932515 0.262984772 0 1.555531067 0.9628495397 -0.1189455613 0 0.9462814483 -2.0083086381 0.4834822889 0 1.2527322194 1.9244710368 -0.235464201 0 -1.4622529098 1.310501943 -0.1382585295 0 -1.5716677471 -1.119127549 0.372335475 0 -0.8819150131 0.4451879165 1.9085525545